Pharmacophore Modeling for Qualitative Prediction of Antiestrogenic Activity

Supporting Information

Pharmacophore modeling for qualitative prediction of

antiestrogenic activity

Simone Brogi,‡

Maria Kladi,†

Constantinos Vagias,†

Panagiota Papazafiri,§

Vassilios Roussis†

Andrea Tafi‡*

Table of Contents

1. Fig. S1: superposition between the pharmacophore conformation of derivative 32 and the

crystal geometry of this ligand when complexed with ER-α.---------------------------------------p 2

2. Fig. S2: superposition between the pharmacophore conformation of derivative 45 and the

crystal geometry of this ligand when complexed with ER-α.---------------------------------------p 2

3. Fig. S3: best docking pose of compounds BAS-8770034, BAS0511524, BAS1813090 and

raloxifene into ER-α ligand binding domain.---------------------------------------------------------p 3

4. Catalyst output file.---------------------------------------------------------------------------------------p 4

5. Aligned structures of all the studied derivatives (three-dimensional .SD file).------------------p 13

Figure S1 Superposition between the pharmacophore conformation of compound 32 (yellow) and the

crystal geometry of the ligand when complexed with ER-α (red).

Figure S2 Superposition between the pharmacophore conformation of compound 45 (yellow) and the

crystal geometry of the ligand when complexed with ER-α (red).

Figure S3 Best docking pose of compounds: (a) BAS-8770034, (b) BAS0511524, (c) BAS1813090

and (d) raloxifene into ER-α ligand binding domain. The side chains of residues His524, Glu353 and

Arg394,29

forming hydrogen bonding interactions with the ligands, are shown in tube representation.

The figure suggests an interaction pattern of the derivatives retrieved from the Asinex Gold Collection

database, comparable with that of raloxifene (and of the SERMs used to derive HYPO-7).

Output file of Catalyst run

Summary of parameters:

HyposReported 10

Spacing 200

MinPoints 4

MinSubsetPoints 4

SuperpositionError 1

Misses 1

FeatureMisses 1

CompleteMisses 0.0e+00

ToleranceFactor 1

CheckSuperposition 1

WeightVariation 0.3

MappingCoeff 0.0e+00

Mem 60

IdealHBondGeomOnly 0.0e+00

VariableWeight 0.0e+00

VariableTolerance 0.0e+00

Constraints on numbers of features:

Name: HBA HBD HYDROPHOBIC HYDROPHOB aromatiRING AROMATIC Total

Min: 0 0 0 0 0 1

Max: 5 5 5 5 5 10

Best records in pass 8.

dumping score for hypothesis 1

Definition: HBD HYDROPHOB aromatiHYDROPHOBIC RING AROMATIC 5 EVolumes

Weights: 2.20191 2.20191 2.20191 2.20191

Tolerances: 1.60 2.20 1.60 1.60 1.60 1.60

Coords: X 0.99 0.54 1.75 3.55 -1.27 1.25

: Y -0.35 1.89 -2.30 -8.21 -8.85 -9.65

: Z 1.32 3.27 1.25 1.83 3.98 2.56

o---------> o o o--------->

Excluded volume ( -4.65 , -9.14 , 1.20 ) Tol: 120.00

Excluded volume ( 5.40 , -12.32 , 2.92 ) Tol: 120.00

Excluded volume ( 0.56 , -7.36 , -1.34 ) Tol: 120.00

---> 3.0

HYDROPHOB aroma2.1 4.8

HYDROPHOBIC o 8.3 10.6 6.2

RING AROMATIC o9.2 10.9 7.7 5.3

---> 9.4 11.6 7.5 2.8 3.0

Name Fit Cnf/Enan Mapping Est Act Error Unc

arylbenzo37 7.56 93 - [50 45 54 28 ] 0.016 0.02 - 1.2 1.5

diphenylfuran6dl 6.90 161 + [5 1 41 30 ] 0.074 0.039 + 1.9 1.5

way3540079 6.41 7 + [18 1 26 * ] 0.23 0.079 + 2.9 1.5

arylbenzo1 6.04 16 + [* 59 28 24 ] 0.55 0.3 + 1.8 1.5

dnp13813 6.22 2 + [27 22 1 * ] 0.36 0.34 + 1.1 1.5

tamoxifen 6.14 43 - [* 9 31 47 ] 0.43 0.48 - 1.1 1.5

way-818 6.35 6 + [18 1 21 * ] 0.26 1.1 - 4.2 1.5

daidzein 5.32 9 + [29 20 * 1 ] 2.8 2.3 + 1.2 1.5

dnp13809 5.13 20 + [32 9 16 * ] 4.5 4.1 + 1.1 1.5

compound3b 5.49 140 - [34 18 9 * ] 1.9 5 - 2.6 1.5

compound6 5.17 6 + [15 18 * 1 ] 4.1 7 - 1.7 1.5

compound3f 4.40 102 + [* 18 * 1 ] 24 9 + 2.6 1.5

rouss2007cpd5 4.65 47 + [14 * 1 35 ] 13 11 + 1.2 1.5

compound11 4.81 33 - [29 19 * 1 ] 9.2 11 - 1.2 1.5

compound3g 4.40 148 + [* 28 * 1 ] 24 13 + 1.8 1.5

dnp13800 4.64 21 - [12 17 * 3 ] 14 24 - 1.8 1.5

bis9pmethylphenylmethyl 4.06 2 - [* * 32 17 ] 52 62 - 1.2 1.5

25larintero 4.17 00 + [36 11 * * ] 40 67 - 1.7 1.5

lactandrato 4.06 7 + [* * 14 3 ] 52 100 - 1.9 1.5

17 cuparene type 3.70 25 + [16 7 * * ] 120 100 + 1.2 1.5

48intricenyne 4.05 8 + [35 * 10 * ] 53 120 - 2.2 1.5

alfa isobromocuparene 3.67 13 + [* * 27 6 ] 130 180 - 1.4 1.5

24cyclolaurene 3.14 00 + [* * 22 1 ] 430 230 + 1.8 1.5

alfa bromocuparene 3.10 00 + [* * 22 6 ] 470 270 + 1.8 1.5

*************************************************************

Mirror image used. To turn this option off, put

catHypo.forceAbsoluteStereochemistry=1 in the .Catalyst file.

*************************************************************

totalcost=110.774 RMS=1.53286 correl=0.974238

Cost components: Error=88.5418 Weight=1.34849 Config=20.8833 Tolerance=0

Fixed Cost:

totalcost=81.1791 RMS=0 correl=0

Weights: 2.39037 2.39037 2.39037 2.39037

Tolerances: 1.60 2.20 1.60 1.60 1.60 1.60

Coords: X 1.07 -1.13 1.65 3.55 -1.03 1.81

: Y -0.63 1.37 -2.43 -8.21 -8.99 -9.50

: Z 1.32 1.67 1.74 2.23 4.49 3.66

o---------> o o o--------->

---> 3.0

---> 9.2 11.4 7.3 2.6 3.0

arylbenzo37 8.56 78 + [50 49 54 28 ] 5.5e-03 0.02 - 3.6 1.5

diphenylfuran6dl 7.35 6 - [5 1 41 30 ] 0.089 0.039 + 2.3 1.5

way3540079 6.73 7 + [7 26 1 * ] 0.38 0.079 + 4.8 1.5

arylbenzo1 6.52 53 + [* 59 31 24 ] 0.6 0.3 + 2 1.5

dnp13813 6.73 9 + [4 1 * 17 ] 0.37 0.34 + 1.1 1.5

tamoxifen 6.85 43 + [* 9 31 47 ] 0.28 0.48 - 1.7 1.5

way-818 6.33 6 - [7 21 1 * ] 0.95 1.1 - 1.2 1.5

daidzein 5.92 9 + [11 1 * 3 ] 2.4 2.3 + 1 1.5

dnp13809 5.73 16 + [32 9 19 * ] 3.8 4.1 - 1.1 1.5

compound3b 5.74 180 + [33 30 * 1 ] 3.7 5 - 1.4 1.5

compound6 5.48 6 + [15 18 * 1 ] 6.7 7 - 1 1.5

compound3f 4.78 152 + [* 18 * 1 ] 34 9 + 3.7 1.5

rouss2007cpd5 5.39 47 + [14 * 1 35 ] 8.2 11 - 1.3 1.5

compound11 5.59 17 - [28 19 * 1 ] 5.2 11 - 2.1 1.5

compound3g 4.78 149 + [* 18 * 1 ] 33 13 + 2.6 1.5

dnp13800 5.13 10 + [12 17 * 3 ] 15 24 - 1.6 1.5

bis9pmethylphenylmethyl 4.60 148 - [* * 7 17 ] 51 62 - 1.2 1.5

25larintero 4.50 10 + [36 11 * * ] 64 67 - 1.1 1.5

lactandrato 4.63 178 + [* * 58 3 ] 47 100 - 2.1 1.5

17 cuparene type 4.57 9 + [16 7 * * ] 54 100 - 1.9 1.5

48intricenyne 4.77 194 + [35 * 22 * ] 35 120 - 3.4 1.5

24cyclolaurene 3.80 5 + [* * 32 1 ] 320 230 + 1.4 1.5

alfa bromocuparene 3.70 4 + [* * 35 6 ] 400 270 + 1.5 1.5

*************************************************************

Fixed Cost:

Weights: 2.25205 2.25205 2.25205 2.25205

Tolerances: 1.60 2.20 1.60 1.60 1.60 1.60

Coords: X 0.96 2.73 1.05 3.95 -0.84 0.92

: Y -0.97 -0.21 -2.92 -7.81 -8.51 -8.83

: Z -0.14 -2.44 1.22 3.43 3.92 6.32

o---------> o o o--------->

Excluded volume ( -5.29 , -8.78 , 5.82 ) Tol: 120.00

Excluded volume ( -2.80 , 0.66 , 2.40 ) Tol: 120.00

---> 3.0

---> 10.2 12.4 7.8 4.3 3.0

arylbenzo37 8.34 8 - [50 45 54 28 ] 0.011 0.02 - 1.9 1.5

way3540079 7.01 14 - [18 1 31 14 ] 0.23 0.079 + 2.9 1.5

arylbenzo1 6.48 33 + [* 58 1 24 ] 0.76 0.3 + 2.5 1.5

dnp13813 6.51 9 - [4 1 22 * ] 0.71 0.34 + 2.1 1.5

tamoxifen 6.55 34 + [* 9 44 47 ] 0.66 0.48 + 1.4 1.5

way-818 6.53 2 - [7 21 1 * ] 0.69 1.1 - 1.6 1.5

daidzein 6.31 10 + [29 20 * 1 ] 1.1 2.3 - 2 1.5

dnp13809 5.69 4 - [32 9 19 * ] 4.8 4.1 + 1.2 1.5

compound3b 6.30 39 + [34 18 3 1 ] 1.2 5 - 4.3 1.5

compound6 5.42 25 - [15 18 * 1 ] 8.8 7 + 1.3 1.5

compound3f 4.49 79 + [* 12 * 18 ] 75 9 + 8.4 1.5

rouss2007cpd5 5.57 73 + [* 44 11 13 ] 6.3 11 - 1.7 1.5

compound11 5.33 33 + [29 19 * 1 ] 11 11 - 1 1.5

compound3g 4.48 145 + [* 12 * 18 ] 77 13 + 5.9 1.5

dnp13800 5.60 5 - [12 15 * 3 ] 5.8 24 - 4.1 1.5

bis9pmethylphenylmethyl 5.22 225 - [* 24 7 1 ] 14 62 - 4.4 1.5

25larintero 4.36 7 + [* * 32 1 ] 100 67 + 1.5 1.5

lactandrato 4.46 231 + [* * 14 3 ] 80 100 - 1.2 1.5

17 cuparene type 4.33 29 + [* * 20 6 ] 110 100 + 1 1.5

48intricenyne 4.50 247 + [35 * 2 * ] 74 120 - 1.6 1.5

24cyclolaurene 4.37 2 + [* * 22 1 ] 100 230 - 2.3 1.5

alfa bromocuparene 4.23 10 + [* * 22 6 ] 140 270 - 1.9 1.5

*************************************************************

Fixed Cost:

Definition: HBD HYDROPHOB aromatiHYDROPHOBIC RING AROMATIC

Weights: 2.75206 2.75206 2.75206 2.75206

Tolerances: 1.60 2.20 1.60 1.60 1.60 1.60

Coords: X 0.21 -1.65 2.10 4.30 -1.42 -0.13

: Y -4.65 -3.61 -3.84 -0.06 -0.12 1.06

: Z -1.63 -3.74 -0.38 3.99 3.58 6.02

o---------> o o o--------->

---> 3.0

---> 9.6 10.9 8.4 5.0 3.0

arylbenzo37 8.85 42 - [50 49 54 28 ] 0.034 0.02 + 1.7 1.5

diphenylfuran6dl 8.15 67 + [5 1 41 * ] 0.17 0.039 + 4.3 1.5

way3540079 7.96 8 + [18 1 31 * ] 0.27 0.079 + 3.4 1.5

arylbenzo1 7.64 6 - [* 26 59 28 ] 0.56 0.3 + 1.9 1.5

dnp13813 7.72 9 - [4 1 22 * ] 0.46 0.34 + 1.4 1.5

tamoxifen 8.19 34 + [* 9 31 47 ] 0.16 0.48 - 3.1 1.5

way-818 7.61 2 - [18 1 21 * ] 0.59 1.1 - 1.9 1.5

daidzein 7.20 10 - [11 1 20 * ] 1.5 2.3 - 1.5 1.5

dnp13809 6.59 4 - [32 9 19 * ] 6.2 4.1 + 1.5 1.5

compound3b 7.62 39 - [34 18 3 * ] 0.58 5 - 8.6 1.5

compound6 6.70 9 + [15 18 9 * ] 4.8 7 - 1.5 1.5

compound3f 5.47 73 + [* 9 * 18 ] 81 9 + 9 1.5

rouss2007cpd5 6.71 73 - [* 44 11 13 ] 4.8 11 - 2.3 1.5

compound11 6.36 17 + [29 19 1 * ] 10 11 - 1 1.5

compound3g 5.50 230 + [* 12 * 18 ] 77 13 + 5.9 1.5

dnp13800 6.52 00 + [12 17 23 * ] 7.3 24 - 3.3 1.5

bis9pmethylphenylmethyl 5.50 5 + [* 18 32 * ] 76 62 + 1.2 1.5

25larintero 5.35 10 + [36 11 * * ] 110 67 + 1.6 1.5

lactandrato 5.51 176 + [69 * 14 3 ] 75 100 - 1.3 1.5

17 cuparene type 5.50 4 + [* 7 34 * ] 76 100 - 1.4 1.5

48intricenyne 5.50 7 + [35 * 2 * ] 77 120 - 1.5 1.5

alfa isobromocuparene 5.49 00 + [* 6 27 * ] 77 180 - 2.3 1.5

24cyclolaurene 5.22 2 + [* * 32 1 ] 150 230 - 1.6 1.5

alfa bromocuparene 5.50 5 + [* 6 27 * ] 76 270 - 3.5 1.5

*************************************************************

Fixed Cost:

Definition: HBA HYDROPHOB aromaHYDROPHOB aromatiHYDROPHOBIC RING AROMATIC 4

EVolumes

Weights: 1.98747 1.98747 1.98747 1.98747 1.98747

Tolerances: 1.60 2.20 1.60 1.60 1.60 1.60 1.60

Coords: X -2.98 -4.15 4.28 -0.63 5.04 1.63 1.47

: Y -0.01 0.31 4.60 0.13 -1.05 0.44 3.43

: Z 1.92 -0.82 4.76 1.81 2.69 1.35 1.47

o---------> o o o o--------->

Excluded volume ( 6.32 , 1.75 , 0.64 ) Tol: 120.00

Excluded volume ( 6.36 , 2.87 , -5.00 ) Tol: 120.00

Excluded volume ( -8.99 , 2.70 , 4.52 ) Tol: 120.00

Excluded volume ( -2.81 , -7.36 , -1.76 ) Tol: 120.00

---> 3.0

HYDROPHOB aroma2.4 4.4 7.3

HYDROPHOBIC o 8.1 9.9 6.1 5.9

RING AROMATIC o4.7 6.2 6.0 2.3 4.0

---> 5.6 6.8 4.5 3.9 5.9 3.0

arylbenzo37 7.99 73 + [50 31 45 54 10 ] 0.014 0.02 - 1.4 1.5

diphenylfuran6dl 7.12 22 - [40 2 39 41 * ] 0.11 0.039 + 2.8 1.5

way3540079 6.64 7 + [7 * 26 1 13 ] 0.32 0.079 + 4.1 1.5

arylbenzo1 6.98 24 + [25 46 28 59 * ] 0.15 0.3 - 2 1.5

dnp13813 6.20 2 - [4 * 1 22 11 ] 0.9 0.34 + 2.6 1.5

tamoxifen 6.16 13 + [20 9 34 44 * ] 0.98 0.48 + 2 1.5

way-818 6.26 2 + [7 * 21 1 13 ] 0.77 1.1 - 1.4 1.5

daidzein 5.26 10 + [29 1 20 * * ] 7.7 2.3 + 3.4 1.5

dnp13809 5.24 4 + [32 * 9 19 * ] 8.2 4.1 + 2 1.5

compound3b 5.49 29 - [34 9 28 * * ] 4.6 5 - 1.1 1.5

compound6 5.53 9 - [15 9 18 * * ] 4.2 7 - 1.7 1.5

compound3f 5.93 81 - [31 1 30 * * ] 1.7 9 - 5.4 1.5

rouss2007cpd5 5.19 58 - [19 * 25 44 * ] 9.1 11 - 1.2 1.5

compound11 4.83 17 + [29 1 19 * * ] 21 11 + 1.9 1.5

compound3g 5.95 152 - [29 12 28 * * ] 1.6 13 - 8.1 1.5

dnp13800 5.26 00 + [12 * 17 23 * ] 7.7 24 - 3.1 1.5

bis9pmethylphenylmethyl 4.55 77 - [1 * * 17 2 ] 40 62 - 1.6 1.5

25larintero 3.96 4 + [36 * 11 * * ] 160 67 + 2.3 1.5

lactandrato 5.14 15 + [33 * 5 25 * ] 10 100 - 9.7 1.5

17 cuparene type 3.97 27 + [16 * 7 * * ] 150 100 + 1.5 1.5

48intricenyne 3.87 14 + [14 * * 35 * ] 190 120 + 1.6 1.5

alfa isobromocuparene 3.91 13 + [* * * 22 6 ] 170 180 - 1 1.5

24cyclolaurene 3.96 2 + [* * * 22 1 ] 160 230 - 1.5 1.5

alfa bromocuparene 3.91 10 + [* * * 22 6 ] 180 270 - 1.5 1.5

*************************************************************

Fixed Cost:

Definition: HBD HYDROPHOB aromatiHYDROPHOBIC RING AROMATIC

Weights: 2.49688 2.49688 2.49688 2.49688

Tolerances: 1.60 2.20 1.60 1.60 1.60 1.60

Coords: X 1.93 4.41 2.10 4.30 -1.68 -1.32

: Y -6.13 -7.74 -3.84 -0.06 -3.90 -2.82

: Z -1.15 -1.65 -0.38 3.99 4.57 7.35

o---------> o o o--------->

---> 3.0

---> 9.7 11.8 8.5 7.1 3.0

arylbenzo37 8.81 4 - [50 45 54 28 ] 0.011 0.02 - 1.8 1.5

diphenylfuran6dl 7.47 85 - [40 39 41 * ] 0.24 0.039 + 6.2 1.5

way3540079 7.25 16 - [18 1 31 * ] 0.4 0.079 + 5.1 1.5

arylbenzo1 7.34 63 - [* 28 59 24 ] 0.32 0.3 + 1.1 1.5

dnp13813 7.09 9 + [4 1 22 * ] 0.57 0.34 + 1.7 1.5

tamoxifen 7.02 6 - [* 34 9 47 ] 0.67 0.48 + 1.4 1.5

way-818 7.15 2 - [7 21 1 * ] 0.5 1.1 - 2.2 1.5

daidzein 6.33 10 + [11 1 20 * ] 3.3 2.3 + 1.4 1.5

dnp13809 6.07 4 + [32 9 19 * ] 6 4.1 + 1.5 1.5

compound3b 6.96 188 + [34 18 12 * ] 0.78 5 - 6.4 1.5

compound6 6.73 9 - [15 18 9 * ] 1.3 7 - 5.3 1.5

compound3f 4.99 80 + [* * 30 1 ] 72 9 + 7.9 1.5

rouss2007cpd5 6.36 9 - [14 * 11 35 ] 3.1 11 - 3.5 1.5

compound11 5.81 17 + [29 19 1 * ] 11 11 - 1 1.5

compound3g 4.99 152 + [* * 28 1 ] 72 13 + 5.5 1.5

dnp13800 5.83 00 + [12 17 23 * ] 10 24 - 2.3 1.5

bis9pmethylphenylmethyl 4.99 5 + [* 18 32 * ] 72 62 + 1.2 1.5

25larintero 4.97 10 + [36 11 * * ] 75 67 + 1.1 1.5

lactandrato 4.99 175 + [* 8 14 * ] 72 100 - 1.4 1.5

17 cuparene type 4.99 4 + [* 7 34 * ] 72 100 - 1.4 1.5

48intricenyne 4.98 235 + [35 * 2 * ] 75 120 - 1.6 1.5

alfa isobromocuparene 4.98 00 + [* 6 27 * ] 73 180 - 2.4 1.5

24cyclolaurene 4.60 00 + [* 9 32 * ] 180 230 - 1.3 1.5

alfa bromocuparene 4.99 5 + [* 6 27 * ] 72 270 - 3.7 1.5

*************************************************************

Fixed Cost:

Definition: HBA HBD HYDROPHOB aromaHYDROPHOB aromatiHYDROPHOBIC

Weights: 1.46769 1.46769 1.46769 1.46769 1.46769

Tolerances: 1.60 2.20 1.60 2.20 1.60 1.60 1.60

Coords: X 8.41 10.71 -2.71 -4.17 6.26 -0.21 4.79

: Y -2.78 -4.07 1.25 -0.71 -2.42 0.27 1.68

: Z -0.91 0.52 0.69 -1.04 0.97 1.02 4.48

o---------> o---------> o o o

---> 3.0

HBD o 11.9 14.4

---> 12.8 15.3 3.0

HYDROPHOB aroma2.9 4.8 9.7 10.8

HYDROPHOB aroma9.3 11.8 2.7 4.6 7.0

HYDROPHOBIC o 7.9 9.2 8.4 10.8 5.6 6.2

arylbenzo37 7.17 58 + [25 50 29 49 54 ] 7.2e-03 0.02 - 2.8 1.5

diphenylfuran6dl 5.96 65 + [40 5 39 1 41 ] 0.13 0.039 + 3.3 1.5

way3540079 5.60 14 - [7 18 14 1 31 ] 0.3 0.079 + 3.5 1.5

arylbenzo1 5.13 10 - [25 * 31 59 46 ] 0.89 0.3 + 3 1.5

dnp13813 5.41 12 - [4 27 1 22 * ] 0.46 0.34 + 1.3 1.5

tamoxifen 5.03 34 - [20 * 31 9 44 ] 1.1 0.48 + 2.4 1.5

way-818 5.45 6 + [7 18 21 1 * ] 0.42 1.1 - 2.7 1.5

daidzein 4.90 9 - [11 29 1 20 * ] 1.5 2.3 - 1.5 1.5

dnp13809 4.71 21 - [32 30 9 25 * ] 2.4 4.1 - 1.7 1.5

compound3b 4.21 184 - [33 * 18 9 * ] 7.8 5 + 1.6 1.5

compound6 4.19 10 - [15 * 18 1 * ] 8.2 7 + 1.2 1.5

compound3f 4.29 120 - [31 * 30 1 * ] 6.5 9 - 1.4 1.5

rouss2007cpd5 4.18 47 - [* 14 42 * 1 ] 7.2 11 - 1.5 1.5

compound11 4.01 17 + [* 28 1 19 * ] 8.4 11 - 1.3 1.5

compound3g 4.34 140 + [29 * 28 12 * ] 5.8 13 - 2.3 1.5

dnp13800 3.81 2 + [7 * 23 * 17 ] 20 24 - 1.2 1.5

bis9pmethylphenylmethyl 2.99 217 - [1 * * 20 32 ] 140 62 + 2.2 1.5

25larintero 2.93 7 + [* 36 * 11 * ] 160 67 + 2.3 1.5

lactandrato 4.09 180 + [33 * 12 * 14 ] 10 100 - 10 1.5

17 cuparene type 2.94 4 + [* * * 7 34 ] 160 100 + 1.5 1.5

48intricenyne 2.94 2 + [* 35 * * 4 ] 160 120 + 1.3 1.5

alfa isobromocuparene 2.93 15 + [* * 6 * 32 ] 160 180 - 1.1 1.5

24cyclolaurene 2.91 00 + [* * 9 * 32 ] 170 230 - 1.4 1.5

alfa bromocuparene 2.93 5 + [* * * 6 27 ] 130 270 - 2 1.5

*************************************************************

Fixed Cost:

Definition: HBA HYDROPHOB aromaHYDROPHOB aromatiHYDROPHOBIC RING AROMATIC 2

EVolumes

Weights: 2.12087 2.12087 2.12087 2.12087 2.12087

Tolerances: 1.60 2.20 1.60 1.60 1.60 1.60 1.60

Coords: X -2.43 -3.90 5.48 -1.03 4.47 4.15 3.92

: Y 0.45 -0.15 4.20 0.53 -0.97 2.25 3.65

: Z 1.42 -1.12 3.56 2.61 2.41 3.67 1.02

o---------> o o o o--------->

Excluded volume ( -2.81 , -7.36 , -1.76 ) Tol: 120.00

---> 3.0

HYDROPHOB aroma1.8 4.8 7.5

HYDROPHOBIC o 7.1 9.1 5.4 5.7

RING AROMATIC o7.2 9.7 2.4 5.6 3.5

---> 7.1 9.0 3.0 6.1 4.9 3.0

arylbenzo37 7.79 39 + [50 29 45 54 * ] 0.055 0.02 + 2.7 1.5

diphenylfuran6dl 7.94 22 + [40 2 39 41 14 ] 0.038 0.039 - 1 1.5

way3540079 7.00 8 + [18 14 1 * 13 ] 0.34 0.079 + 4.3 1.5

arylbenzo1 7.59 2 - [25 46 28 47 * ] 0.086 0.3 - 3.5 1.5

dnp13813 7.07 9 + [27 1 22 * 11 ] 0.29 0.34 - 1.2 1.5

tamoxifen 6.62 4 - [20 * 31 44 47 ] 0.8 0.48 + 1.7 1.5

way-818 5.71 6 + [18 21 1 * 13 ] 6.5 1.1 + 5.9 1.5

daidzein 6.03 9 - [11 20 1 * * ] 3.1 2.3 + 1.4 1.5

dnp13809 5.62 21 - [32 25 9 * * ] 8 4.1 + 2 1.5

compound3b 5.80 47 - [34 * * 7 1 ] 5.4 5 + 1.1 1.5

compound6 5.74 7 + [15 8 18 * * ] 6.2 7 - 1.1 1.5

compound3f 6.03 28 + [31 9 18 * * ] 3.1 9 - 2.9 1.5

rouss2007cpd5 5.20 32 - [18 11 * 42 * ] 21 11 + 2 1.5

compound11 5.07 17 + [29 1 19 * * ] 29 11 + 2.6 1.5

compound3g 6.08 57 - [29 12 18 * * ] 2.8 13 - 4.6 1.5

dnp13800 5.88 21 + [12 5 17 * 2 ] 4.4 24 - 5.4 1.5

bis9pmethylphenylmethyl 5.65 21 + [* * 18 7 1 ] 7.5 62 - 8.2 1.5

25larintero 4.58 7 + [36 * 11 32 * ] 89 67 + 1.3 1.5

lactandrato 5.23 71 + [71 8 * 14 * ] 6.4 100 - 16 1.5

17 cuparene type 5.06 19 + [16 * 7 34 * ] 29 100 - 3.6 1.5

48intricenyne 4.17 9 + [14 * * 35 * ] 230 120 + 1.9 1.5

alfa isobromocuparene 4.10 9 + [* * * 29 6 ] 270 180 + 1.5 1.5

24cyclolaurene 4.18 5 + [* * * 29 1 ] 220 230 - 1.1 1.5

*************************************************************

Fixed Cost:

Definition: HBA HBD HYDROPHOB aromaHYDROPHOB aromatiHYDROPHOBIC

Weights: 1.46286 1.46286 1.46286 1.46286 1.46286

Tolerances: 1.60 2.20 1.60 2.20 1.60 1.60 1.60

Coords: X -3.36 -5.48 3.69 3.99 -1.26 2.98 3.34

: Y 2.40 1.44 -5.67 -6.53 1.42 -3.50 2.46

: Z 1.89 3.86 -0.50 -3.39 2.14 0.26 -0.26

o---------> o---------> o o o

---> 3.0

HBD o 11.0 12.4

---> 12.7 14.3 3.0

HYDROPHOB aroma2.3 4.6 9.0 11.0

HYDROPHOB aroma8.8 10.4 2.4 4.8 6.8

HYDROPHOBIC o 7.0 9.8 8.1 9.5 5.3 6.0

arylbenzo37 7.31 20 + [25 50 28 45 54 ] 4.9e-03 0.02 - 4.1 1.5

diphenylfuran6dl 5.59 151 - [40 5 39 1 41 ] 0.26 0.039 + 6.6 1.5

way3540079 6.15 8 - [7 18 14 1 31 ] 0.07 0.079 - 1.1 1.5

arylbenzo1 5.12 68 - [25 * 31 46 59 ] 0.76 0.3 + 2.5 1.5

dnp13813 5.30 9 - [4 27 1 22 * ] 0.5 0.34 + 1.5 1.5

tamoxifen 5.54 15 - [20 * 28 56 44 ] 0.28 0.48 - 1.7 1.5

way-818 4.46 6 + [7 18 21 1 * ] 3.4 1.1 + 3.1 1.5

daidzein 4.69 9 - [11 29 1 20 * ] 2 2.3 - 1.1 1.5

dnp13809 4.09 6 + [32 30 9 29 * ] 8.1 4.1 + 2 1.5

compound3b 4.36 39 - [* 34 12 18 3 ] 4.3 5 - 1.2 1.5

compound6 3.89 9 - [* 15 9 18 * ] 13 7 + 1.8 1.5

compound3f 4.32 5 - [31 * 18 8 * ] 4.8 9 - 1.9 1.5

rouss2007cpd5 3.96 47 + [* 14 42 * 1 ] 11 11 + 1 1.5

compound11 3.79 17 - [29 * 19 1 * ] 16 11 + 1.5 1.5

compound3g 4.33 43 + [29 * 18 12 * ] 4.6 13 - 2.8 1.5

dnp13800 3.97 4 - [12 3 17 * * ] 11 24 - 2.3 1.5

bis9pmethylphenylmethyl 2.93 193 + [* * * 24 7 ] 120 62 + 1.9 1.5

25larintero 3.11 7 + [36 * 11 * 32 ] 78 67 + 1.2 1.5

lactandrato 4.19 208 + [* 69 8 * 14 ] 10 100 - 10 1.5

17 cuparene type 3.18 9 + [16 * 7 * 31 ] 66 100 - 1.6 1.5

48intricenyne 2.92 235 + [* 35 * * 2 ] 120 120 - 1 1.5

alfa isobromocuparene 2.93 00 + [* * 6 * 32 ] 120 180 - 1.5 1.5

24cyclolaurene 2.93 00 + [* * 9 * 32 ] 120 230 - 2 1.5

*************************************************************

Fixed Cost:

Definition: HBA HYDROPHOB aromatiHYDROPHOBIC RING AROMATIC 3 EVolumes

Weights: 2.00520 2.00520 2.00520 2.00520

Tolerances: 1.60 2.20 1.60 1.60 1.60 1.60

Coords: X 2.94 3.39 2.67 3.26 3.54 0.54

: Y 0.84 -0.26 -6.41 -2.04 -0.75 -0.84

: Z -5.86 -8.62 0.03 1.82 -3.74 -3.71

o---------> o o o--------->

Excluded volume ( -6.51 , 4.98 , -2.74 ) Tol: 120.00

---> 3.0

---> 3.6 5.7 7.0 6.3 3.0

arylbenzo37 7.77 57 + [50 31 54 10 ] 0.023 0.02 + 1.2 1.5

way3540079 7.13 12 - [18 14 31 1 ] 0.1 0.079 + 1.3 1.5

arylbenzo1 7.05 64 + [25 46 47 28 ] 0.12 0.3 - 2.4 1.5

dnp13813 5.78 2 + [4 22 * 1 ] 2.3 0.34 + 6.7 1.5

tamoxifen 6.53 50 + [20 9 44 22 ] 0.41 0.48 - 1.2 1.5

way-818 5.68 2 + [18 21 * 1 ] 2.9 1.1 + 2.6 1.5

daidzein 5.83 10 + [11 20 * 1 ] 2 2.3 - 1.1 1.5

dnp13809 5.27 21 + [32 25 * 1 ] 7.4 4.1 + 1.8 1.5

compound3b 5.25 25 + [34 9 3 * ] 7.7 5 + 1.5 1.5

compound6 5.71 6 - [15 12 * 18 ] 2.7 7 - 2.6 1.5

compound3f 5.70 234 - [31 9 * 18 ] 2.8 9 - 3.3 1.5

rouss2007cpd5 5.58 58 - [19 * 44 22 ] 3.7 11 - 2.9 1.5

compound11 4.96 19 - [29 1 * 16 ] 15 11 + 1.4 1.5

compound3g 5.78 212 - [29 12 * 18 ] 2.3 13 - 5.7 1.5

dnp13800 4.95 26 - [12 5 * 9 ] 16 24 - 1.5 1.5

bis9pmethylphenylmethyl 4.79 237 - [33 * 7 23 ] 22 62 - 2.8 1.5

25larintero 3.95 2 + [36 * * 1 ] 150 67 + 2.3 1.5

lactandrato 5.19 9 + [71 10 14 * ] 8.8 100 - 11 1.5

17 cuparene type 3.99 4 + [* * 34 6 ] 140 100 + 1.4 1.5

48intricenyne 4.00 14 + [14 * 35 * ] 140 120 + 1.2 1.5

alfa isobromocuparene 3.82 15 + [* * 32 6 ] 210 180 + 1.2 1.5

24cyclolaurene 3.84 00 + [* * 32 1 ] 200 230 - 1.2 1.5

alfa bromocuparene 3.86 10 + [* * 27 6 ] 190 270 - 1.4 1.5

*************************************************************

Fixed Cost:

dumping score for the null hypothesis:

totalcost=636.599 RMS=6.79664 correl=0

Cost components: Error=636.599 Weight=0 Config=0 Mapping=0 Tolerance=0

Version: catHypo 4.8 (189) Wednesday, June 18, 2003 at 01:02 PM

Confs (cpd): /var/tmp/OutHypo-58696-154Dir/

Spreadsheet: /var/tmp/OutHypo-58696-154Dir/ultimotraining26.spst

Dictionary: /var/tmp/OutHypo-58696-154Dir/dict.chm

Host: indy.ctf.unisi.it

Outname: OutHypo-58696

Logname: OutHypo-58696-154.log

CPU time = 11744 s System time = 8 s

Complexity 110.579

Concluded pass 8.

Finished generating a hypothesis.

Aligned structures of all the studied derivatives (three-dimensional .SD file)

BAS-0369551

SciTegic09220911323D

56 57 0 0 0 0 999 V2000

5.9839 -2.5007 2.7639 C 0 0

5.0889 -2.2386 1.7135 C 0 0

5.5423 -2.2134 0.3839 C 0 0

6.9006 -2.4513 0.1009 C 0 0

7.8000 -2.7142 1.1507 C 0 0

7.3419 -2.7386 2.4784 C 0 0

5.5559 -2.5245 4.0100 O 0 0

4.0441 -2.0547 1.9252 H 0 0

4.8458 -2.0111 -0.4158 H 0 0

7.3852 -2.4249 -1.3114 C 0 0

8.8428 -2.8985 0.9422 H 0 0

8.0353 -2.9411 3.2794 H 0 0

6.5501 -1.8761 -2.4372 C 0 0

8.5504 -2.8843 -1.5790 N 0 0

9.0359 -2.8670 -2.9298 O 0 0

6.5140 -2.3692 5.0474 C 0 0

7.1937 -1.0067 4.9163 C 0 0

6.3130 0.1420 5.4111 C 0 0

5.7579 0.9937 4.2698 C 0 0

4.2759 1.3261 4.4470 C 0 0

3.5152 1.3550 3.1220 C 0 0

2.1237 1.2067 3.3705 O 0 0

-0.3847 0.6694 0.1280 C 0 0

0.7237 1.5277 0.0279 C 0 0

1.5759 1.7093 1.1300 C 0 0

1.3237 1.0332 2.3364 C 0 0

0.2160 0.1735 2.4349 C 0 0

-0.6377 -0.0078 1.3345 C 0 0

-1.2902 0.4760 -1.0435 C 0 0

0.9288 2.0531 -0.8954 H 0 0

2.4255 2.3705 1.0475 H 0 0

0.0170 -0.3486 3.3597 H 0 0

-1.4880 -0.6711 1.4206 H 0 0

-0.8316 -0.2089 -2.3037 C 0 0

-2.4932 0.9108 -0.9837 N 0 0

-2.9604 1.5680 0.2019 O 0 0

7.1259 -1.3183 -3.1739 H 0 0

6.0458 -2.6914 -2.9539 H 0 0

5.7845 -1.2093 -2.0383 H 0 0

8.6300 -3.5848 -3.4356 H 0 0

7.2431 -3.1734 4.9581 H 0 0

6.0001 -2.4526 6.0045 H 0 0

7.5141 -0.8312 3.8892 H 0 0

8.1542 -1.0036 5.4306 H 0 0

6.8533 0.7618 6.1262 H 0 0

5.5043 -0.2345 6.0380 H 0 0

5.9310 0.5125 3.3081 H 0 0

6.3449 1.9047 4.1492 H 0 0

4.1551 2.2698 4.9806 H 0 0

3.8065 0.6348 5.1461 H 0 0

3.8362 0.5374 2.4755 H 0 0

3.6700 2.3033 2.6078 H 0 0

-1.6487 -0.2481 -3.0219 H 0 0

-0.4562 -1.2037 -2.0679 H 0 0

-0.0159 0.3567 -2.7569 H 0 0

-2.8377 0.9929 0.9699 H 0 0

1 2 2 0

1 6 1 0

1 7 1 0

2 3 1 0

2 8 1 0

3 4 2 0

3 9 1 0

4 5 1 0

4 10 1 0

5 6 2 0

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10 13 1 0

10 14 2 0

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16 17 1 0

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17 18 1 0

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18 19 1 0

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19 20 1 0

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21 22 1 0

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22 26 1 0

23 24 2 0

23 28 1 0

23 29 1 0

24 25 1 0

24 30 1 0

25 26 2 0

25 31 1 0

26 27 1 0

27 28 2 0

27 32 1 0

28 33 1 0

29 34 1 0

29 35 2 0

34 53 1 0

34 54 1 0

34 55 1 0

35 36 1 0

36 56 1 0

> <Name>

BAS-0369551

> <Absolute Energy>

70.1468

> <Estimate>

0.671663

> <FitValue>

5.95936

> <HBA_1>

> <HBD_2>

> <HYDROPHOBIC_5>

> <HYDROPHOB_aromatic_3>

> <MappedAtoms>

> <MappingID>

> <Pharmprint>

'11111'

> <Relative Energy>

18.5279

> <s_m_entry_id>

> <s_m_entry_name>

BAS-0369551.1

BAS-0511524

50 52 0 0 0 0 999 V2000

2.0766 -0.3072 2.2176 C 0 0

1.1986 -1.2605 1.6679 C 0 0

0.0368 -0.8391 0.9959 C 0 0

-0.2523 0.5313 0.8692 C 0 0

0.6278 1.4829 1.4202 C 0 0

1.7885 1.0623 2.0926 C 0 0

3.3097 -0.7333 2.9332 C 0 0

1.4860 -2.7166 1.7903 C 0 0

-0.6361 -1.5702 0.5728 H 0 0

-1.3443 0.9149 0.2368 O 0 0

0.3362 2.9361 1.2957 C 0 0

2.4633 1.7945 2.5140 H 0 0

6.1736 -2.1778 0.0585 C 0 0

6.3072 -2.5169 1.4154 C 0 0

5.3775 -2.0503 2.3616 C 0 0

4.3053 -1.2372 1.9478 C 0 0

4.1676 -0.8975 0.5913 C 0 0

5.0989 -1.3642 -0.3531 C 0 0

7.0498 -2.6229 -0.8193 O 0 0

7.1301 -3.1412 1.7336 H 0 0

5.5380 -2.4221 3.7946 C 0 0

3.3440 -0.2726 0.2727 H 0 0

4.9422 -0.9957 -1.7849 C 0 0

4.9676 2.6226 5.0548 C 0 0

4.0380 1.7769 5.6861 C 0 0

3.4959 0.6801 4.9926 C 0 0

3.8818 0.4255 3.6657 C 0 0

4.8115 1.2714 3.0322 C 0 0

5.3519 2.3668 3.7264 C 0 0

5.4738 3.6497 5.7052 O 0 0

3.7388 1.9675 6.7045 H 0 0

2.7826 0.0349 5.4853 H 0 0

5.1116 1.0813 2.0129 H 0 0

6.0659 3.0126 3.2360 H 0 0

3.0635 -1.5250 3.6396 H 0 0

2.3793 -2.9511 2.3694 H 0 0

0.6405 -3.2152 2.2651 H 0 0

1.6116 -3.1468 0.7954 H 0 0

-1.5357 1.8569 0.1538 H 0 0

1.0819 3.5846 1.7565 H 0 0

0.2688 3.2027 0.2408 H 0 0

-0.6274 3.1550 1.7554 H 0 0

6.9532 -2.3790 -1.7488 H 0 0

4.7780 -2.0070 4.4552 H 0 0

5.5088 -3.5078 3.8937 H 0 0

6.5108 -2.0825 4.1509 H 0 0

4.0735 -0.3478 -1.8991 H 0 0

4.8757 -1.9014 -2.3888 H 0 0

5.8186 -0.4378 -2.1151 H 0 0

6.1123 4.2230 5.2586 H 0 0

1 2 2 0

1 6 1 0

1 7 1 0

2 3 1 0

2 8 1 0

3 4 2 0

3 9 1 0

4 5 1 0

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5 6 2 0

5 11 1 0

6 12 1 0

7 16 1 0

7 27 1 0

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8 36 1 0

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10 39 1 0

11 40 1 0

11 41 1 0

11 42 1 0

13 14 2 0

13 18 1 0

13 19 1 0

14 15 1 0

14 20 1 0

15 16 2 0

15 21 1 0

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17 18 2 0

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18 23 1 0

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24 25 2 0

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24 30 1 0

25 26 1 0

25 31 1 0

26 27 2 0

26 32 1 0

27 28 1 0

28 29 2 0

28 33 1 0

29 34 1 0

30 50 1 0

> <Name>

BAS-0511524

> <Absolute Energy>

> <Estimate>

0.490634

> <FitValue>

5.61231

> <HBA_1>

> <HBD_2>

> <HYDROPHOBIC_5>

> <MappedAtoms>

> <MappingID>

> <Pharmprint>

'11111'

> <Relative Energy>

4.72806

> <s_m_entry_id>

> <s_m_entry_name>

BAS-0511524.1

BAS0915895

46 49 0 0 1 0 999 V2000

4.3617 1.6917 3.0192 C 0 0

4.8359 2.6541 2.1532 N 0 0

4.5061 2.6691 0.8160 C 0 0

4.9630 3.5257 0.0924 O 0 0

3.5311 0.7091 2.5992 C 0 0

3.0586 0.6558 1.1505 C 0 0 2 0 0 0

3.6596 1.7147 0.2953 N 0 0

1.5725 0.7136 1.0580 C 0 0

0.8611 -0.3512 0.4809 C 0 0

-0.5419 -0.2969 0.3955 C 0 0

-1.2364 0.8218 0.8853 C 0 0

-0.5221 1.8868 1.4629 C 0 0

0.8794 1.8326 1.5512 C 0 0

-2.5492 0.8725 0.8057 O 0 0

3.5295 -2.1979 2.2708 C 0 0

3.7379 -1.4883 3.4836 O 0 0

3.0641 -0.3441 3.5214 C 0 0

4.8165 -2.3875 1.5854 C 0 0

4.9642 -2.0187 0.2298 C 0 0

6.1982 -2.1943 -0.4509 C 0 0

7.2871 -2.7444 0.2325 C 0 0

7.1406 -3.1140 1.5958 C 0 0

5.9159 -2.9416 2.2732 C 0 0

8.3303 -2.8145 -0.5968 O 0 0

7.9426 -2.3041 -1.8916 C 0 0

6.5604 -1.9249 -1.7048 O 0 0

2.1230 -0.1411 4.2554 O 0 0

4.7960 1.7554 4.4643 C 0 0

5.4514 3.3639 2.5048 H 0 0

3.3673 -0.3011 0.7293 H 0 0

3.4421 1.7399 -0.6820 H 0 0

1.3872 -1.2167 0.1001 H 0 0

-1.0823 -1.1189 -0.0491 H 0 0

-1.0486 2.7504 1.8426 H 0 0

1.4212 2.6562 1.9963 H 0 0

-3.0153 1.6482 1.1472 H 0 0

2.8656 -1.6071 1.6408 H 0 0

3.1001 -3.1701 2.5126 H 0 0

4.1285 -1.5929 -0.3062 H 0 0

7.9832 -3.5376 2.1224 H 0 0

5.8260 -3.2322 3.3104 H 0 0

8.0217 -3.0798 -2.6390 H 0 0

8.5382 -1.4407 -2.1484 H 0 0

4.4259 0.8818 4.9997 H 0 0

5.8837 1.8295 4.5220 H 0 0

4.3762 2.6408 4.9380 H 0 0

1 2 1 0

1 5 2 0

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25 42 1 0

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28 45 1 0

28 46 1 0

> <Name>

BAS0915895

> <Absolute Energy>

111.838

> <Estimate>

0.07908715

> <FitValue>

7.03056

> <HBA_1>

> <HBD_2>

> <HYDROPHOBIC_5>

> <MappedAtoms>

> <MappingID>

> <Pharmprint>

'11111'

> <Relative Energy>

31.7715

> <s_m_entry_id>

> <s_m_entry_name>

BAS-0915895.1

BAS-1247250

35 37 0 0 0 0 999 V2000

0.6405 0.9615 2.8877 C 0 0

0.6260 -0.2481 2.1681 C 0 0

-0.3404 -0.4576 1.1682 C 0 0

-1.2931 0.5349 0.8822 C 0 0

-1.2765 1.7443 1.6037 C 0 0

-0.3118 1.9585 2.6047 C 0 0

1.5818 1.1671 3.8623 N 0 0

1.3499 -1.0257 2.3710 H 0 0

-0.3486 -1.3875 0.6183 H 0 0

-2.1971 0.3383 -0.0540 O 0 0

-2.0043 2.5105 1.3896 H 0 0

-0.3167 2.8930 3.1461 H 0 0

2.9903 0.8399 3.6056 C 0 0

3.4263 -0.0514 2.6598 N 0 0

4.7939 -0.1502 2.6545 C 0 0

5.4408 0.6611 3.5935 C 0 0

4.2881 1.5336 4.4643 S 0 0

5.6780 -0.9812 1.8051 C 0 0

7.0477 -1.0852 2.1058 C 0 0

7.8870 -1.8737 1.2998 C 0 0

7.3599 -2.5623 0.1923 C 0 0

5.9897 -2.4568 -0.1061 C 0 0

5.1483 -1.6672 0.6978 C 0 0

8.1472 -3.3024 -0.5633 O 0 0

7.7130 -3.6084 -1.8800 C 0 0

1.3077 1.5422 4.7489 H 0 0

-2.8462 1.0279 -0.2395 H 0 0

6.5062 0.7418 3.7628 H 0 0

7.4619 -0.5595 2.9532 H 0 0

8.9380 -1.9504 1.5341 H 0 0

5.5786 -2.9825 -0.9548 H 0 0

4.0983 -1.5927 0.4617 H 0 0

6.6944 -3.9980 -1.8219 H 0 0

7.8560 -2.7240 -2.4996 H 0 0

8.3497 -4.3982 -2.2748 H 0 0

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> <Name>

BAS-1247250

> <Absolute Energy>

62.686

> <Estimate>

0.506422

> <FitValue>

5.54368

> <HBA_1>

> <HBD_2>

> <HYDROPHOBIC_5>

> <MappedAtoms>

> <MappingID>

> <Pharmprint>

'11111'

> <Relative Energy>

13.0346

> <s_m_entry_id>

> <s_m_entry_name>

BAS-1247250.1

BAS-1579754

49 51 0 0 1 0 999 V2000

1.7438 2.6952 4.7901 O 0 5

1.8152 1.4782 4.6243 N 0 3

2.8119 0.9915 3.6444 C 0 0 2 0 0 0

2.2480 -0.2516 2.9196 C 0 0 2 0 0 0

3.2563 -0.8128 2.0064 N 0 0

4.5242 -1.1652 2.6644 C 0 0 2 0 0 0

5.1167 0.0649 3.3919 C 0 0 1 0 0 0

4.1255 0.6901 4.3917 C 0 0

0.9985 0.0745 2.1849 C 0 0

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1.0390 0.9331 1.0731 C 0 0

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5.4905 -1.7235 1.6824 C 0 0

6.0318 -3.0047 1.8783 C 0 0

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8.1730 -3.2754 -1.0535 O 0 0

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6.3313 -0.3443 4.1301 N 0 3

6.3250 -1.4465 4.6311 O 0 0

4.7113 1.9895 4.9589 C 0 0

3.8653 -0.2737 5.5582 C 0 0

1.1464 0.6437 5.1888 O 0 0

2.9919 1.7844 2.9146 H 0 0

1.9927 -1.0099 3.6606 H 0 0

2.8664 -1.6594 1.5605 H 0 0

4.3261 -1.9499 3.3982 H 0 0

5.3999 0.8178 2.6560 H 0 0

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-0.1066 1.9029 -0.4757 H 0 0

1.9786 1.3599 0.7471 H 0 0

-2.4390 1.5750 -0.6203 H 0 0

5.7528 -3.5892 2.7430 H 0 0

7.3605 -4.5165 1.1034 H 0 0

7.0548 -0.9165 -1.2400 H 0 0

5.4458 0.0166 0.3966 H 0 0

8.4209 -2.7476 -1.8238 H 0 0

5.6622 1.8221 5.4610 H 0 0

4.0261 2.4392 5.6796 H 0 0

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